Theoretical Exploration of Stereochemical Nonrigidity for RfCo(PF3)x(CO)4-x(Rf=CF3, C2F5, C3F7, x=0-4)

doi:10.1007/s40242-014-4075-1

Abstract

Abstract:

The stereochemical nonrigidity of R_fCo(PF₃)_x(CO)_4-x(R_f=CF₃, C₂F₅, C₃F₇, x=0―4) was studied at the theoretical level of B3LYP/6-311+G^* via Gaussian 09. The intramolecular rearrangements in these penta-coordinated compounds are mainly caused by the vibrations of perfluoroalkyl groups. All the barriers along the reaction coordinate are less than 66.9 kJ/mol, which indicates that the rearrangements are kinetically favorable and hard to elucidate by experiment. Besides, ligand PF₃ is a ligand similar to CO, the energy difference between the reactant and product is small.

Key words: Density functional theory(DFT), Intramolecular rearrangement, Stereochemical nonrigidity, Pentacoordination

LIU Tingting, LU Xi, ZHANG Mingtao. Theoretical Exploration of Stereochemical Nonrigidity for R_fCo(PF₃)_x(CO)_4-x(R_f=CF₃, C₂F₅, C₃F₇, x=0-4)[J]. Chemical Research in Chinese Universities, 2014, 30(4): 656-660.

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Theoretical Exploration of Stereochemical Nonrigidity for R_fCo(PF₃)_x(CO)_4-x(R_f=CF₃, C₂F₅, C₃F₇, x=0-4)

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